1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride

C39H57ClN4O — CID 174797533

About 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride

1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride (PubChem CID 174797533) has the molecular formula C39H57ClN4O and a molecular weight of 633.37 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride.

Molecular Properties

• Compound Name: 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
• PubChem CID: 174797533
• Molecular Formula: C39H57ClN4O
• Molecular Weight: 633.37 g/mol
• Exact Mass: 632.42
• IUPAC Name: 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
• SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.[Cl-]
• InChI: InChI=1S/C21H38N.C18H19N3O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h15,17-18,20-21H,2-14,16,19H2,1H3;3-6,9-10,13H,7-8,11H2,1-2H3;1H/q+1;;/p-1
• InChIKey: IJHGPNUJLQFDHQ-UHFFFAOYSA-M
• XLogP: 6.59
• TPSA: 43.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.37
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride?

The IUPAC name of 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride (CID 174797533) is 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride.

What is the SMILES notation for 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride?

The canonical SMILES for 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride is CCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.[Cl-].

What is the InChIKey of 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride?

The InChIKey is IJHGPNUJLQFDHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C18H19N3O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h15,17-18,20-21H,2-14,16,19H2,1H3;3-6,9-10,13H,7-8,11H2,1-2H3;1H/q+1;;/p-1.

What are the key properties of 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride?

1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride has a molecular weight of 633.37 g/mol, XLogP of 6.59, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride is sourced from PubChem (CID 174797533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).